2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid

• ChemBase编号: 860353
• 分子式: C16H21NO5
• 平均质量: 307.34164
• 单一同位素质量: 307.14197278
• SMILES: c1(C(N2CCC(CC2)CO)C(=O)O)cc2c(OCCO2)cc1
• Canonical SMILES: OCC1CCN(CC1)C(c1ccc2c(c1)OCCO2)C(=O)O
• InChI: InChI=1S/C16H21NO5/c18-10-11-3-5-17(6-4-11)15(16(19)20)12-1-2-13-14(9-12)22-8-7-21-13/h1-2,9,11,15,18H,3-8,10H2,(H,19,20)
• InChIKey: MCMAZWNFJONWIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetic acid
• IUPAC传统名: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(hydroxymethyl)piperidin-1-yl]acetic acid
• 别名: 2,3-dihydro-1,4-benzodioxin-6-yl[4-(hydroxymethyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.119768
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8323874
• LogD (pH = 7.4): -1.8481193
• Log P: -1.8322792
• 摩尔折射率: 79.9303 cm^3
• 极化性: 31.338642 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.1
• LOG S: -4.45
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 4